[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone

C27H27ClFN5O2 — CID 58072813

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 58072813) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
• PubChem CID: 58072813
• Molecular Formula: C27H27ClFN5O2
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.18
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(C(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C27H27ClFN5O2/c1-3-23-20(6-4-17-5-7-24(30)31-14-17)26(33-15-32-23)19-12-21(28)25(22(29)13-19)27(36)34-10-8-18(9-11-34)16(2)35/h5,7,12-16,18,35H,3,8-11H2,1-2H3,(H2,30,31)
• InChIKey: VASVVUWIZPDIFI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (CID 58072813) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(C(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?

The InChIKey is VASVVUWIZPDIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-3-23-20(6-4-17-5-7-24(30)31-14-17)26(33-15-32-23)19-12-21(28)25(22(29)13-19)27(36)34-10-8-18(9-11-34)16(2)35/h5,7,12-16,18,35H,3,8-11H2,1-2H3,(H2,30,31).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 508.00 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 58072813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).